N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C25H23N3O5S — CID 22784480

IUPACN-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(O)ccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(N)=O)cc1
InChIInChI=1S/C25H23N3O5S/c1-33-22-14-19(29)10-7-17(22)13-21(28-24(31)16-5-3-2-4-6-16)25(32)27-18-8-11-20(12-9-18)34-15-23(26)30/h2-14,29H,15H2,1H3,(H2,26,30)(H,27,32)(H,28,31)/b21-13-
InChIKeyRDCRYEALXSGYNQ-BKUYFWCQSA-N
MW477.54 g/mol
LogP3.39
Rot. Bonds9

About N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22784480) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22784480
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC NameN-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(O)ccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(N)=O)cc1
InChIInChI=1S/C25H23N3O5S/c1-33-22-14-19(29)10-7-17(22)13-21(28-24(31)16-5-3-2-4-6-16)25(32)27-18-8-11-20(12-9-18)34-15-23(26)30/h2-14,29H,15H2,1H3,(H2,26,30)(H,27,32)(H,28,31)/b21-13-
InChIKeyRDCRYEALXSGYNQ-BKUYFWCQSA-N
XLogP3.39
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22784380
N-[(Z)-3-(4-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22784485
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385666
N-[(Z)-3-(3-benzylsulfanylanilino)-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301026
4-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 22186748
N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783344
N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385712
N-[(Z)-1-(2,4-dimethoxyphenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385706
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385674
methyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19315506
4-[[2-[3-[[(E)-2-benzamido-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 19315667
4-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 22186740

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22784480) is N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cc(O)ccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(N)=O)cc1.
What is the InChIKey of N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RDCRYEALXSGYNQ-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-33-22-14-19(29)10-7-17(22)13-21(28-24(31)16-5-3-2-4-6-16)25(32)27-18-8-11-20(12-9-18)34-15-23(26)30/h2-14,29H,15H2,1H3,(H2,26,30)(H,27,32)(H,28,31)/b21-13-.
What are the key properties of N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 477.54 g/mol, XLogP of 3.39, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22784480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).